(4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate

C21H15NO8S2 — CID 57062251

IUPAC(4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate
SMILESCOc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc12
InChIInChI=1S/C21H15NO8S2/c1-29-19-11-13-21(17-9-5-3-7-15(17)19)32(27,28)30-31(25,26)20-12-10-18(22(23)24)14-6-2-4-8-16(14)20/h2-13H,1H3
InChIKeyYAIQENFHLSQYGQ-UHFFFAOYSA-N
MW473.48 g/mol
LogP4.00
Rot. Bonds6

About (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate

(4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate (PubChem CID 57062251) has the molecular formula C21H15NO8S2 and a molecular weight of 473.48 g/mol. Its IUPAC name is (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate.

Molecular Properties

Compound Name(4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate
PubChem CID57062251
Molecular FormulaC21H15NO8S2
Molecular Weight473.48 g/mol
Exact Mass473.02
IUPAC Name(4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate
SMILESCOc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc12
InChIInChI=1S/C21H15NO8S2/c1-29-19-11-13-21(17-9-5-3-7-15(17)19)32(27,28)30-31(25,26)20-12-10-18(22(23)24)14-6-2-4-8-16(14)20/h2-13H,1H3
InChIKeyYAIQENFHLSQYGQ-UHFFFAOYSA-N
XLogP4.00
TPSA129.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitronaphthalen-1-yl) hydrogen sulfate
CID 19080010
1,2-dimethoxy-4-nitronaphthalene
CID 12579212
(4-methoxynaphthalen-1-yl)sulfonyl 2,2,2-trifluoroacetate
CID 87569086
methyl 2-(4-nitronaphthalen-1-yl)oxypropanoate
CID 63690119
1-methoxy-2-nitronaphthalene
CID 10899709
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
[diethyl-(4-nitronaphthalen-1-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87602814
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
[4-(methanesulfonamido)phenyl] 4-methoxynaphthalene-1-sulfonate
CID 39658253
(2-nitrophenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39617811

Frequently Asked Questions

What is the IUPAC name of (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate?
The IUPAC name of (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate (CID 57062251) is (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate.
What is the SMILES notation for (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate?
The canonical SMILES for (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate is COc1ccc(S(=O)(=O)OS(=O)(=O)c2ccc([N+](=O)[O-])c3ccccc23)c2ccccc12.
What is the InChIKey of (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate?
The InChIKey is YAIQENFHLSQYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO8S2/c1-29-19-11-13-21(17-9-5-3-7-15(17)19)32(27,28)30-31(25,26)20-12-10-18(22(23)24)14-6-2-4-8-16(14)20/h2-13H,1H3.
What are the key properties of (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate?
(4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate has a molecular weight of 473.48 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxynaphthalen-1-yl)sulfonyl 4-nitronaphthalene-1-sulfonate is sourced from PubChem (CID 57062251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).